Role of chemical pressure on the electronic and magnetic properties of spin-1/2 kagome mineral averievite

Abstract

We investigate the electronic and magnetic properties of the kagome mineral averievite (CsCl)Cu${}_5$V${}_2$O${}_{10}$ and its phosphate analog (CsCl)Cu${}_5$P${}_2$O${}_{10}$ using first-principles calculations. The crystal structure of these compounds features Cu${}^{2+}$ kagome layers sandwiched between Cu${}^{2+}$-P${}^{5+}$/Cu${}^{2+}$-V${}^{5+}$ honeycomb planes, with pyrochlore slabs made of corner-sharing Cu-tetrahedra being formed. The induced chemical pressure effect upon substitution of V by P causes significant changes in the structure and magnetic properties. Even though the in-plane antiferromagnetic (AFM) coupling (J${}_1$) within the kagome layer is similar in the two materials, the inter-plane AFM coupling (J${}_2$) between kagome and honeycomb layers is five times larger in the P-variant increasing the degree of magnetic frustration in the constituting Cu-tetrahedra.

arXiv comment7 pages, 8 figures

References in corpus (18)

• Quantum Spin Liquids
• Wannier90 as a community code: new features and applications
• Quantum Spin Liquid States
• Fractionalized excitations in the spin liquid state of a kagomé lattice antiferromagnet
• Spin Dynamics of the Spin-1/2 Kagome Lattice Antiferromagnet ZnCu_3(OH)_6Cl_2
• Herbertsmithite and the Search for the Quantum Spin Liquid
• Competing electronic orders on Kagome lattices at van Hove filling
• Theoretical prediction of a strongly correlated Dirac metal
• Quantum spin liquid states in the two dimensional kagome antiferromagnets, ZnxCu4-x(OD)6Cl2
• The magnetic groundstate of an experimental $S=1/2$ kagomé antiferromagnet
• First-principles determination of Heisenberg Hamiltonian parameters for the spin-1/2 kagome antiferromagnet ZnCu3(OH)6Cl2
• Topological spin liquid on the hyper-kagome lattice of Na_4Ir_3O_8
• Paramagnetism in the kagome compounds (Zn,Mg,Cd)Cu${}_3$(OH)${}_6$Cl${}_2$
• Barlowite: A Spin-1/2 Antiferromagnet with a Geometrically Perfect Kagome Motif
• Haydeeite: a spin-1/2 kagome ferromagnet
• Barlowite as a canted antiferromagnet: theory and experiment
• Averievite: a copper oxide kagome antiferromagnet
• Ordering of the Antiferromagnetic Heisenberg Model on a Pyrochlore Slab

Cited by in corpus (4)

• Magnetic terahertz resonances above the Néel temperature in the frustrated kagome antiferromagnet averievite
• Cascade of phase transitions and large magnetic anisotropy in a triangle-kagome-triangle trilayer antiferromagnet
• Bulk Crystal Growth and Single-Crystal-to-Single-Crystal Phase Transitions in the Averievite CsClCu5V2O10
• Crystal structure, magnetic and resonant properties of decorated spin kagome system (CsCl)Cu${}_5$As${}_2$O${}_{10}$